1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene

C24H21NO2S — CID 70615473

IUPAC1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene
SMILESNc1cccc2c1C(=O)c1cccc(S)c1C2=O.c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H9NO2S.C10H12/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(18)12(8)14(7)17;1-2-6-10-8-4-3-7-9(10)5-1/h1-6,18H,15H2;1-2,5-6H,3-4,7-8H2
InChIKeyAGQWPUKDHANTFN-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.90
Rot. Bonds

About 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene

1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene (PubChem CID 70615473) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene
PubChem CID70615473
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC Name1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene
SMILESNc1cccc2c1C(=O)c1cccc(S)c1C2=O.c1ccc2c(c1)CCCC2
InChIInChI=1S/C14H9NO2S.C10H12/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(18)12(8)14(7)17;1-2-6-10-8-4-3-7-9(10)5-1/h1-6,18H,15H2;1-2,5-6H,3-4,7-8H2
InChIKeyAGQWPUKDHANTFN-UHFFFAOYSA-N
XLogP4.90
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene (CID 70615473) is 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene is Nc1cccc2c1C(=O)c1cccc(S)c1C2=O.c1ccc2c(c1)CCCC2.
What is the InChIKey of 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene?
The InChIKey is AGQWPUKDHANTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S.C10H12/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(18)12(8)14(7)17;1-2-6-10-8-4-3-7-9(10)5-1/h1-6,18H,15H2;1-2,5-6H,3-4,7-8H2.
What are the key properties of 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene?
1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene has a molecular weight of 387.50 g/mol, XLogP of 4.90, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-sulfanylanthracene-9,10-dione;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 70615473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).